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The fragment molecular orbital method; practical applications to large molecular systems. (CD-ROM included).


The fragment molecular orbital method; practical applications to large molecular systems. (CD-ROM included)

Ed. by Dmitri Fedorov and Kazuo Kitaura.

CRC Press


276 pages




The growing raw power of computers is making electronic structure calculations possible for ever larger molecular systems, and new methods for treating large systems are being developed, most of them based on fragment approaches that boast a venerable career in quantum chemistry. Chemists and other scientists from Japan explain some of the more widely used methods, emphasizing their practical use rather than their theoretical background or mathematical elegance. They include excited state of photo-active proteins by configuration interaction studies, using the fragment molecular orbital (FMO) method to recognize specific bio-macromolecules, FMO in the study of viruses and their binding to receptors, and the chorismate mutase reaction as a case study for modeling a protein environment in an enzymatic catalysis. The disk contains free modeling software, a tutorial, input file samples, and other material.

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Publication:SciTech Book News
Article Type:Book review
Date:Sep 1, 2009
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